N-[4-[2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride

C26H39ClN2O6S2 — CID 158498374

IUPACN-[4-[2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride
SMILESCOc1cc2c(cc1OC)CC(CCCN(C)CCc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1)CC2.Cl
InChIInChI=1S/C26H38N2O6S2.ClH/c1-27(16-14-20-9-12-24(13-10-20)28(35(4,29)30)36(5,31)32)15-6-7-21-8-11-22-18-25(33-2)26(34-3)19-23(22)17-21;/h9-10,12-13,18-19,21H,6-8,11,14-17H2,1-5H3;1H
InChIKeyCDTYMJSWTYDHSD-UHFFFAOYSA-N
MW575.19 g/mol
LogP3.91
Rot. Bonds12

About N-[4-[2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride

N-[4-[2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride (PubChem CID 158498374) has the molecular formula C26H39ClN2O6S2 and a molecular weight of 575.19 g/mol. Its IUPAC name is N-[4-[2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride
PubChem CID158498374
Molecular FormulaC26H39ClN2O6S2
Molecular Weight575.19 g/mol
Exact Mass574.19
IUPAC NameN-[4-[2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride
SMILESCOc1cc2c(cc1OC)CC(CCCN(C)CCc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1)CC2.Cl
InChIInChI=1S/C26H38N2O6S2.ClH/c1-27(16-14-20-9-12-24(13-10-20)28(35(4,29)30)36(5,31)32)15-6-7-21-8-11-22-18-25(33-2)26(34-3)19-23(22)17-21;/h9-10,12-13,18-19,21H,6-8,11,14-17H2,1-5H3;1H
InChIKeyCDTYMJSWTYDHSD-UHFFFAOYSA-N
XLogP3.91
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.19
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride?
The IUPAC name of N-[4-[2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride (CID 158498374) is N-[4-[2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride is COc1cc2c(cc1OC)CC(CCCN(C)CCc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1)CC2.Cl.
What is the InChIKey of N-[4-[2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride?
The InChIKey is CDTYMJSWTYDHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O6S2.ClH/c1-27(16-14-20-9-12-24(13-10-20)28(35(4,29)30)36(5,31)32)15-6-7-21-8-11-22-18-25(33-2)26(34-3)19-23(22)17-21;/h9-10,12-13,18-19,21H,6-8,11,14-17H2,1-5H3;1H.
What are the key properties of N-[4-[2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride?
N-[4-[2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride has a molecular weight of 575.19 g/mol, XLogP of 3.91, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propyl-methylamino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride is sourced from PubChem (CID 158498374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).